1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C10H14N6O4 — CID 61014597

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1noc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H14N6O4/c1-7-13-10(20-14-7)4-11-3-9(17)6-15-5-8(2-12-15)16(18)19/h2,5,9,11,17H,3-4,6H2,1H3
InChIKeyHWBKIACPBJWDKT-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.37
Rot. Bonds7

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 61014597) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID61014597
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1noc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C10H14N6O4/c1-7-13-10(20-14-7)4-11-3-9(17)6-15-5-8(2-12-15)16(18)19/h2,5,9,11,17H,3-4,6H2,1H3
InChIKeyHWBKIACPBJWDKT-UHFFFAOYSA-N
XLogP-0.37
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-pyrazol-1-ylpropan-2-ol
CID 54903619
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-(thiophen-2-ylmethylamino)propan-2-ol
CID 60900852
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61039269
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 61014597) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1noc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is HWBKIACPBJWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O4/c1-7-13-10(20-14-7)4-11-3-9(17)6-15-5-8(2-12-15)16(18)19/h2,5,9,11,17H,3-4,6H2,1H3.
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 282.26 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 61014597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).